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Computational Chemistry Group -- Shanghai Jiao Tong University

Our group focuses on computer modeling in material sciences. Using quantum chemistry methods, molecular force fields, molecular dynamics and Monte Carlo simulation methods, we predict physical and chemical properties of materials. Most of our works are based on force field technologies. We develope a transferable, extensible, accurate and module (TEAM) force field, investigate ways to make coarse grained force field from TEAM force field, and develope reactive force fields in ReaxFF framework. Prediction...

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Sun Residences

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